ethyl 4-bromo-5-methoxy-1H-indole-2-carboxylate

• ChemBase ID: 64251
• Molecular Formular: C12H12BrNO3
• Molecular Mass: 298.13258
• Monoisotopic Mass: 297.00005525
• SMILES: c12cc([nH]c1ccc(c2Br)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c([nH]1)ccc(c2Br)OC
• InChI: InChI=1S/C12H12BrNO3/c1-3-17-12(15)9-6-7-8(14-9)4-5-10(16-2)11(7)13/h4-6,14H,3H2,1-2H3
• InChIKey: NBTXRPQZVZUOGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-bromo-5-methoxy-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 4-bromo-5-methoxy-1H-indole-2-carboxylate
• Synonyms: Ethyl 4-bromo-5-methoxy-1H-indole-2-carboxylate

Database IDs

• CAS Number: 30933-69-8
• MDL Number: MFCD09265488
• PubChem SID: 162029990
• PubChem CID: 11460715

CALCULATED PROPERTIES

• Acid pKa: 11.31127
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9633746
• LogD (pH = 7.4): 2.9633284
• Log P: 2.9633753
• Molar Refractivity: 67.8819 cm^3
• Polarizability: 27.10483 Å^3
• Polar Surface Area: 51.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false